tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate

C29H33ClF3N3O5 — CID 67622847

About tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate (PubChem CID 67622847) has the molecular formula C29H33ClF3N3O5 and a molecular weight of 596.05 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 67622847
• Molecular Formula: C29H33ClF3N3O5
• Molecular Weight: 596.05 g/mol
• Exact Mass: 595.21
• IUPAC Name: tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCCc2ccc3[nH]c(COc4ccc(Cl)cc4)nc3c2OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C29H33ClF3N3O5/c1-28(2,3)41-27(38)36-15-13-18(14-16-36)5-4-6-19-7-12-22-24(25(19)40-26(37)29(31,32)33)35-23(34-22)17-39-21-10-8-20(30)9-11-21/h7-12,18H,4-6,13-17H2,1-3H3,(H,34,35)
• InChIKey: RVLSCKCUBKGTFW-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.05
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate (CID 67622847) is tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCc2ccc3[nH]c(COc4ccc(Cl)cc4)nc3c2OC(=O)C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate?

The InChIKey is RVLSCKCUBKGTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N3O5/c1-28(2,3)41-27(38)36-15-13-18(14-16-36)5-4-6-19-7-12-22-24(25(19)40-26(37)29(31,32)33)35-23(34-22)17-39-21-10-8-20(30)9-11-21/h7-12,18H,4-6,13-17H2,1-3H3,(H,34,35).

What are the key properties of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate has a molecular weight of 596.05 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 67622847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).